N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 792015
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nc(nc(c1C)C)N)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc3c(c2)OCCO3)C)c(c(n1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-9-10(2)19-16(17)20-15(9)18-11(3)12-4-5-13-14(8-12)22-7-6-21-13/h4-5,8,11H,6-7H2,1-3H3,(H3,17,18,19,20)
• InChIKey: DYDOLQOBOGFTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.80704
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46852794
• LogD (pH = 7.4): 1.7000093
• Log P: 2.2658033
• 摩尔折射率: 87.4975 cm^3
• 极化性: 31.931122 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.51
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3